N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C30H41F2N7O3Si — CID 71279599

About N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279599) has the molecular formula C30H41F2N7O3Si and a molecular weight of 613.79 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71279599
• Molecular Formula: C30H41F2N7O3Si
• Molecular Weight: 613.79 g/mol
• Exact Mass: 613.30
• IUPAC Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CN1CC(Cn2nc(-c3cnc4c(n3)c(C(=O)NC(C)(C)C)cn4COCC[Si](C)(C)C)c3cc(OC(F)F)ccc32)C1
• InChI: InChI=1S/C30H41F2N7O3Si/c1-30(2,3)35-28(40)22-17-38(18-41-10-11-43(5,6)7)27-26(22)34-23(13-33-27)25-21-12-20(42-29(31)32)8-9-24(21)39(36-25)16-19-14-37(4)15-19/h8-9,12-13,17,19,29H,10-11,14-16,18H2,1-7H3,(H,35,40)
• InChIKey: XZGKIQNTERGDIT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.79
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279599) is N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CN1CC(Cn2nc(-c3cnc4c(n3)c(C(=O)NC(C)(C)C)cn4COCC[Si](C)(C)C)c3cc(OC(F)F)ccc32)C1.

What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is XZGKIQNTERGDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N7O3Si/c1-30(2,3)35-28(40)22-17-38(18-41-10-11-43(5,6)7)27-26(22)34-23(13-33-27)25-21-12-20(42-29(31)32)8-9-24(21)39(36-25)16-19-14-37(4)15-19/h8-9,12-13,17,19,29H,10-11,14-16,18H2,1-7H3,(H,35,40).

What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 613.79 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[5-(difluoromethoxy)-1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).